N-(2-Chloroacetyl)valine

C₇H₁₂ClNO₃CAS 4090-17-9193.63 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₇H₁₂ClNO₃
Molar mass: 193.63 g/mol
Exact mass: 193.0506 Da
Melting point: 129.5–130.5 °C
logP: 1.29Crippen estimate
Polar surface area: 69.9 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.2% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4090-17-9

SMILES

CC(C)C(N=C(O)CCl)C(=O)O

InChIKey

LJRISAYPKJORFZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Valine, N-(2-chloroacetyl)-
Valine, N-(chloroacetyl)-, DL-
Valine, N-(chloroacetyl)-
DL-Valine, N-(chloroacetyl)-
N-Chloroacetyl-DL-valine
NSC 401063
2-[(2-Chloroacetyl)amino]-3-methylbutanoic acid
2-(2-Chloroacetamido)-3-methylbutanoic acid
N-(Chloroacetyl)-DL-valine

Work with N-(2-Chloroacetyl)valine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-(2-Chloroacetyl)-L-valine2279-16-5Defined stereoisomer

Similar compounds

Glycyl-L-valine1963-21-966 % similar Glycyl-DL-valine2325-17-966 % similar N-(2-Chloroacetyl)alanine1190-32-565 % similar N-(2-Chloroacetyl)-L-leucine688-12-058 % similar N-Acetyl-D-valine17916-88-054 % similar N-Acetylvaline3067-19-454 % similar Acetylvaline96-81-154 % similar 2-Chloro-N-(1-methylethyl)acetamide2895-21-852 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2S)-1-Acetamido-3-chloropropan-2-yl acetate183905-31-9 Methyl 4-oxopiperidine-3-carboxylate hydrochloride71486-53-8

Elsewhere

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